#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2002904.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2002904 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 134 _journal_page_last 135 _publ_section_title ; Homochiral Methyl (2R,3S)-2-Chloro-3-bromo-3-phenylpropanoate ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Joanne P. Shaw' 'Eng Wui Tan' 'Allan G. Blackman' _chemical_formula_sum 'C10 H10 Br Cl O2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 277.53 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.677(2) _cell_length_b 9.438(2) _cell_length_c 13.504(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.45(3) _cell_angle_gamma 90.00 _cell_volume 1098.9(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.678 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 13 _cell_measurement_theta_max 16 _exptl_absorpt_coefficient_mu 3.955 _cell_measurement_temperature 130(2) _exptl_crystal_description rhomb _exptl_crystal_size_max 0.72 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.22 _exptl_crystal_colour colourless _refine_ls_shift/esd_max 0.019 _refine_diff_density_max 1.151 _refine_diff_density_min -1.052 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'Cl' 'Cl' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1484 0.1 'Br' 'Br' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -0.2901 2. _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.009(13) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C11 1 0.2636(8) 0.5675(10) 1.1483(5) 0.028(2) H11A 1 0.1808(28) 0.5292(54) 1.1005(7) 0.042 H11B 1 0.2236(40) 0.6479(15) 1.1837(33) 0.042 H11C 1 0.3002(18) 0.4938(42) 1.1964(30) 0.042 O11 1 0.3907(5) 0.6143(5) 1.0959(3) 0.0230(10) C12 1 0.4860(7) 0.5105(8) 1.0717(5) 0.0191(13) O12 1 0.4658(6) 0.3874(5) 1.0828(4) 0.0228(11) C13 1 0.6256(6) 0.5761(7) 1.0277(4) 0.0171(11) H13 1 0.5960(6) 0.6686(7) 0.9948(4) 0.021 Cl1 1 0.7709(2) 0.6034(2) 1.13400(10) 0.0243(3) C14 1 0.6924(6) 0.4767(7) 0.9550(4) 0.0176(12) H14 1 0.7127(6) 0.3821(7) 0.9872(4) 0.021 Br1 1 0.52780(6) 0.45769(7) 0.84160(4) 0.0202(2) C15 1 0.8407(7) 0.5313(7) 0.9178(4) 0.0177(12) C16 1 0.9665(7) 0.4403(8) 0.9221(4) 0.0222(15) H16 1 0.9596(7) 0.3475(8) 0.9484(4) 0.027 C17 1 1.1032(7) 0.4861(9) 0.8874(5) 0.029(2) H17 1 1.1896(7) 0.4238(9) 0.8902(5) 0.035 C18 1 1.1149(8) 0.6218(9) 0.8488(5) 0.029(2) H18 1 1.2094(8) 0.6542(9) 0.8275(5) 0.035 C19 1 0.9817(8) 0.7111(9) 0.8419(5) 0.029(2) H19 1 0.9856(8) 0.8028(9) 0.8133(5) 0.034 C110 1 0.8485(8) 0.6650(8) 0.8765(5) 0.0228(13) H110 1 0.7603(8) 0.7253(8) 0.8722(5) 0.027 C21 1 0.7640(8) 0.4117(10) 0.6351(5) 0.031(2) H21A 1 0.7312(49) 0.3210(10) 0.6614(29) 0.047 H21B 1 0.6727(33) 0.4635(52) 0.6048(12) 0.047 H21C 1 0.8171(23) 0.4680(51) 0.6896(21) 0.047 O21 1 0.8684(6) 0.3859(6) 0.5608(4) 0.0295(12) C22 1 0.9510(7) 0.4946(7) 0.5373(5) 0.0244(14) O22 1 0.9413(6) 0.6133(6) 0.5705(4) 0.0370(14) C23 1 1.0632(7) 0.4542(9) 0.4619(5) 0.0252(13) H23 1 1.0616(7) 0.3494(9) 0.4510(5) 0.030 Cl2 1 1.01086(14) 0.5443(2) 0.34652(9) 0.0177(3) C24 1 1.2262(7) 0.5024(8) 0.5005(4) 0.0235(13) H24 1 1.2256(7) 0.6075(8) 0.5098(4) 0.028 Br2 1 1.27458(8) 0.40986(8) 0.63417(4) 0.0282(2) C25 1 1.3511(7) 0.4646(9) 0.4358(4) 0.0209(12) C26 1 1.3568(7) 0.3292(8) 0.3927(5) 0.0219(14) H26 1 1.2776(7) 0.2619(8) 0.4001(5) 0.026 C27 1 1.4795(8) 0.2950(7) 0.3391(5) 0.0202(13) H27 1 1.4834(8) 0.2041(7) 0.3092(5) 0.024 C28 1 1.5968(8) 0.3933(9) 0.3290(5) 0.025(2) H28 1 1.6810(8) 0.3686(9) 0.2931(5) 0.030 C29 1 1.5911(7) 0.5248(9) 0.3705(5) 0.026(2) H29 1 1.6708(7) 0.5915(9) 0.3628(5) 0.031 C210 1 1.4672(7) 0.5623(8) 0.4247(4) 0.0212(13) H210 1 1.4635(7) 0.6539(8) 0.4535(4) 0.025 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 C11 0.027(3) 0.005(3) 0.015(3) 0.032(4) 0.002(3) 0.028(3) O11 0.026(2) 0.001(2) 0.013(2) 0.017(2) 0.000(2) 0.028(2) C12 0.020(3) -0.002(3) 0.005(2) 0.017(3) -0.002(3) 0.021(3) O12 0.031(3) -0.004(2) 0.011(2) 0.016(3) -0.001(2) 0.023(2) C13 0.021(3) 0.000(2) 0.001(2) 0.014(3) 0.002(2) 0.016(3) Cl1 0.0254(7) -0.0096(7) 0.0011(5) 0.0320(9) -0.0025(6) 0.0152(7) C14 0.017(2) -0.001(2) -0.002(2) 0.020(3) 0.001(2) 0.015(2) Br1 0.0195(3) -0.0027(3) -0.0001(2) 0.0229(3) 0.0005(3) 0.0176(3) C15 0.021(3) 0.002(3) 0.003(2) 0.017(3) 0.002(2) 0.016(3) C16 0.023(3) 0.002(3) 0.004(2) 0.024(4) 0.006(3) 0.020(3) C17 0.023(3) 0.006(3) 0.006(3) 0.032(5) -0.002(3) 0.033(3) C18 0.030(3) -0.002(3) 0.016(3) 0.028(4) -0.001(3) 0.031(4) C19 0.032(3) 0.000(3) 0.011(3) 0.026(4) 0.006(3) 0.029(3) C110 0.029(3) 0.001(3) 0.007(3) 0.018(3) -0.005(3) 0.023(3) C21 0.034(3) -0.008(3) 0.019(3) 0.031(4) 0.005(3) 0.033(3) O21 0.032(3) -0.005(2) 0.016(2) 0.022(3) -0.001(2) 0.037(3) C22 0.023(3) 0.002(2) 0.014(3) 0.015(3) 0.001(3) 0.037(4) O22 0.047(3) 0.005(2) 0.032(3) 0.012(2) -0.002(2) 0.058(4) C23 0.027(3) -0.002(3) 0.008(2) 0.022(3) 0.003(3) 0.028(3) Cl2 0.0131(6) 0.0079(6) 0.0012(5) 0.0289(9) 0.0042(6) 0.0111(6) C24 0.030(3) -0.004(3) 0.006(2) 0.016(3) -0.005(3) 0.025(3) Br2 0.0317(3) 0.0033(3) 0.0010(2) 0.0349(4) 0.0006(3) 0.0175(3) C25 0.022(3) 0.001(3) 0.006(2) 0.021(3) -0.003(3) 0.021(3) C26 0.021(3) -0.002(3) 0.005(3) 0.017(3) 0.004(3) 0.028(3) C27 0.028(3) 0.004(3) 0.003(2) 0.011(3) -0.003(2) 0.021(3) C28 0.019(3) 0.001(3) 0.009(2) 0.034(4) 0.003(3) 0.024(3) C29 0.015(3) -0.005(3) 0.006(3) 0.025(4) -0.002(3) 0.037(4) C210 0.025(3) 0.002(3) 0.005(2) 0.017(3) -0.004(3) 0.022(3) _cod_database_code 2002904